sodium [(1S,4R,6R,7Z,14S,18R)-14-acetamido-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-cyclopropylsulfonylazanide

C32H39FN5NaO8S — CID 59547362

About sodium [(1S,4R,6R,7Z,14S,18R)-14-acetamido-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-cyclopropylsulfonylazanide

sodium [(1S,4R,6R,7Z,14S,18R)-14-acetamido-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-cyclopropylsulfonylazanide (PubChem CID 59547362) has the molecular formula C32H39FN5NaO8S and a molecular weight of 695.75 g/mol. Its IUPAC name is sodium [(1S,4R,6R,7Z,14S,18R)-14-acetamido-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-cyclopropylsulfonylazanide.

Molecular Properties

• Compound Name: sodium [(1S,4R,6R,7Z,14S,18R)-14-acetamido-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-cyclopropylsulfonylazanide
• PubChem CID: 59547362
• Molecular Formula: C32H39FN5NaO8S
• Molecular Weight: 695.75 g/mol
• Exact Mass: 695.24
• IUPAC Name: sodium [(1S,4R,6R,7Z,14S,18R)-14-acetamido-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-cyclopropylsulfonylazanide
• SMILES: CC(=O)N[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)[N-]S(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.[Na+]
• InChI: InChI=1S/C32H40FN5O8S.Na/c1-19(39)34-26-11-6-4-2-3-5-9-21-15-32(21,30(42)36-47(44,45)23-12-13-23)35-28(40)27-14-22(17-38(27)29(26)41)46-31(43)37-16-20-8-7-10-25(33)24(20)18-37;/h5,7-10,21-23,26-27H,2-4,6,11-18H2,1H3,(H3,34,35,36,39,40,42);/q;+1/p-1/b9-5-;/t21-,22+,26-,27-,32+;/m0./s1
• InChIKey: AVCDLMRSHVJSSP-JUIOCMEQSA-M
• XLogP: -0.46
• TPSA: 173.36 Ų
• H-Bond Donors: 2
• H-Bond Acceptors: 8
• Rotatable Bonds: 5
• Heavy Atoms: 48
• Complexity: —

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	695.75
LogP ≤ 5	-0.46
H-Bond Donors ≤ 5	2
H-Bond Acceptors ≤ 10	8

Computed Properties (RDKit)

• Structural Alerts: {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

Frequently Asked Questions

What is the IUPAC name of sodium [(1S,4R,6R,7Z,14S,18R)-14-acetamido-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-cyclopropylsulfonylazanide?

The IUPAC name of sodium [(1S,4R,6R,7Z,14S,18R)-14-acetamido-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-cyclopropylsulfonylazanide (CID 59547362) is sodium [(1S,4R,6R,7Z,14S,18R)-14-acetamido-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-cyclopropylsulfonylazanide.

What is the SMILES notation for sodium [(1S,4R,6R,7Z,14S,18R)-14-acetamido-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-cyclopropylsulfonylazanide?

The canonical SMILES for sodium [(1S,4R,6R,7Z,14S,18R)-14-acetamido-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-cyclopropylsulfonylazanide is CC(=O)N[C@H]1CCCCC/C=C\[C@H]2C[C@@]2(C(=O)[N-]S(=O)(=O)C2CC2)NC(=O)[C@@H]2C[C@@H](OC(=O)N3Cc4cccc(F)c4C3)CN2C1=O.[Na+].

What is the InChIKey of sodium [(1S,4R,6R,7Z,14S,18R)-14-acetamido-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-cyclopropylsulfonylazanide?

The InChIKey is AVCDLMRSHVJSSP-JUIOCMEQSA-M. The full InChI is InChI=1S/C32H40FN5O8S.Na/c1-19(39)34-26-11-6-4-2-3-5-9-21-15-32(21,30(42)36-47(44,45)23-12-13-23)35-28(40)27-14-22(17-38(27)29(26)41)46-31(43)37-16-20-8-7-10-25(33)24(20)18-37;/h5,7-10,21-23,26-27H,2-4,6,11-18H2,1H3,(H3,34,35,36,39,40,42);/q;+1/p-1/b9-5-;/t21-,22+,26-,27-,32+;/m0./s1.

What are the key properties of sodium [(1S,4R,6R,7Z,14S,18R)-14-acetamido-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-cyclopropylsulfonylazanide?

sodium [(1S,4R,6R,7Z,14S,18R)-14-acetamido-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-cyclopropylsulfonylazanide has a molecular weight of 695.75 g/mol, XLogP of -0.46, 5 rotatable bonds, 2 hydrogen bond donors, and 8 hydrogen bond acceptors.

Where does this data come from?

All data for sodium [(1S,4R,6R,7Z,14S,18R)-14-acetamido-18-(4-fluoro-1,3-dihydroisoindole-2-carbonyl)oxy-2,15-dioxo-3,16-diazatricyclo[14.3.0.04,6]nonadec-7-ene-4-carbonyl]-cyclopropylsulfonylazanide is sourced from PubChem (CID 59547362), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).